benzyl[(2-ethylpyrimidin-4-yl)methyl](oxolan-2-ylmethyl)amine

• ChemBase编号: 351445
• 分子式: C19H25N3O
• 平均质量: 311.4213
• 单一同位素质量: 311.19976244
• SMILES: n1c(nccc1CN(Cc1ccccc1)CC1OCCC1)CC
• Canonical SMILES: CCc1nccc(n1)CN(Cc1ccccc1)CC1CCCO1
• InChI: InChI=1S/C19H25N3O/c1-2-19-20-11-10-17(21-19)14-22(15-18-9-6-12-23-18)13-16-7-4-3-5-8-16/h3-5,7-8,10-11,18H,2,6,9,12-15H2,1H3
• InChIKey: MJQPABWXNBAMFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: benzyl[(2-ethylpyrimidin-4-yl)methyl](oxolan-2-ylmethyl)amine
• IUPAC传统名: benzyl[(2-ethylpyrimidin-4-yl)methyl](oxolan-2-ylmethyl)amine
• 别名: N-benzyl-1-(2-ethylpyrimidin-4-yl)-N-(tetrahydrofuran-2-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0097656
• LogD (pH = 7.4): 3.2382722
• Log P: 3.337343
• 摩尔折射率: 92.8614 cm^3
• 极化性: 36.127434 Å^3
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.22
• LOG S: -2.36
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 7